Molecule Type | heteromolecule |
Residue Name (RNME) | 2NAC |
Formula | C15H10ClN5O2S2 |
IUPAC InChI Key | WEKYNUPSIXSGAS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H10ClN5O2S2/c16-13-6-8-15(24-13)25(22,23)20-11-3-1-10(2-4-11)12-5-7-14-18-17-9-21(14)19-12/h1-9,20H |
IUPAC Name | 5-chloro-N-[4-([1,2,4]triazolo[3,4-f]pyridazin-6-yl)phenyl]thiophene-2-sulfonamide |
Common Name | 5-Chloro-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-thiophenesulfonamide |
Canonical SMILES (Daylight) | Clc1sc(cc1)S(=O)(=O)Nc1ccc(cc1)c1nn2c(cc1)nnc2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329471 |
ChemSpider ID | 5842275 |
ChEMBL ID | 1591843 |
Visibility | Public |
Molecule Tags |
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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 2 days, 6:44:12 (hh:mm:ss) |
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